CID 341160

436091-57-5

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
CC1=CC(=NO1)NC(=O)CSCC(=O)O
InChI
InChI=1S/C8H10N2O4S/c1-5-2-6(10-14-5)9-7(11)3-15-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)
InChIKey
NCHMGTZBZZBPEW-UHFFFAOYSA-N
Compound name
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

230.03613 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.043406 149.0
[M+Na]+ 253.025348 156.3
[M-H]- 229.028854 151.0
[M+NH4]+ 248.069953 165.6
[M+K]+ 268.999288 155.4
[M+H-H2O]+ 213.033390 142.6
[M+HCOO]- 275.034331 165.9
[M+CH3COO]- 289.049981 185.9
[M+Na-2H]- 251.010796 150.1
[M]+ 230.03558142 153.2
[M]- 230.03667858 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe